ChemSpider 2D Image | N-Phenyl-1-adamantanamine | C16H21N

N-Phenyl-1-adamantanamine

  • Molecular FormulaC16H21N
  • Average mass227.345 Da
  • Monoisotopic mass227.167404 Da
  • ChemSpider ID268733

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-Phenyl-1-adamantanamin [German] [ACD/IUPAC Name]
N-Phenyl-1-adamantanamine [ACD/IUPAC Name]
N-Phényl-1-adamantanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-1-amine, N-phenyl- [ACD/Index Name]
33187-62-1 [RN]
MFCD02683837 [MDL number]
N-(1-Adamantyl)aniline
N-Phenyladamantan-1-amine
Tricyclo[3.3.1.1]decan-1-amine, N-phenyl-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211720 [DBID]
AIDS-211720 [DBID]
NSC194593 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 355.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 177.4±14.7 °C
Index of Refraction: 1.636
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 107.96
ACD/KOC (pH 5.5): 505.36
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1032.28
ACD/KOC (pH 7.4): 4831.98
Polar Surface Area: 12 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 199.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000676 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.106
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2629 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -3.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3497
   Biowin2 (Non-Linear Model)     :   0.1140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6367
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0901 Pa (0.000676 mm Hg)
  Log Koa (Koawin est  ): 8.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  6.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.0051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9665 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2784
      Log Koc:  3.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.911 (BCF = 815.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      193.9  hours   (8.078 days)
    Half-Life from Model Lake :       2241  hours   (93.39 days)

 Removal In Wastewater Treatment:
    Total removal:              65.56  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.89  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           4.14         1000       
   Water     13.9            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement